70577817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 10 11 12 12 13 13 14 15 16 16 17 18 18 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 7 8 14 21 18 22 15 44 10 7 10 13 12 9 11 15 16 11 31 14 32 17 33 17 19 20 34 35 19 20 36 37 23 38 39 25 40 41 24 42 27 28 26 43 29 30 45 46 47 48 49 50 51 52 53 54 55 56 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8.9942 5.4641 13.3243 9.8602 8.9942 8.1282 8.1282 9.8602 10.7263 8.9942 9.8602 7.2342 7.2342 6.3282 10.7263 11.5923 6.3282 12.4583 11.5923 12.4583 4.5961 14.1904 3.732 2.8641 15.0564 15.9224 2 2.8602 16.7884 15.9224 10.3972 7.2414 7.2414 11.5923 5.7924 11.5923 12.9952 4.9928 4.1958 14.5889 13.7918 3.7344 15.0564 9.8602 1.6879 1.4643 2.3121 3.4802 2.8578 2.2402 16.4784 17.3254 17.0984 16.5424 15.9224 15.3024 -0.44 -0.4642 -1.94 -1.94 2.56 1.06 0.06 0.06 -0.44 1.56 1.06 -0.4747 1.5947 0.0392 -1.44 0.06 1.0808 -1.44 -1.94 -0.44 0.0325 -1.44 -0.4708 0.0258 -1.94 -1.44 -0.4775 1.0258 -1.94 -0.44 1.37 -1.0946 2.2146 0.68 1.3929 -2.56 -0.13 0.509 0.5059 -0.9651 -0.9651 -1.0908 -2.56 -2.56 0.0582 -0.7896 -1.0132 1.0282 1.6458 1.0234 -2.4769 -2.25 -1.4031 -0.44 0.18 -0.44 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 8 9 9 10 12 13 14 15 16 18 18 7 8 7 10 13 12 11 15 16 11 14 17 17 19 20 19 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 684 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023206800006008802A05200000208002420000888010608C80C273686351A827960A5E01508B98788ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-7-(3-methylbut-2-enoxy)chromen-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-7-(3-methylbut-2-enoxy)-1-benzopyran-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-7-(3-methylbut-2-enoxy)chromen-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-7-(3-methylbut-2-enoxy)chromen-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)-2-oxidanyl-phenyl]chromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-7-(3-methylbut-2-enoxy)chromone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H26O5/c1-16(2)9-11-28-18-5-7-20(22(26)13-18)25-15-23(27)21-8-6-19(14-24(21)30-25)29-12-10-17(3)4/h5-10,13-15,26H,11-12H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FKYKMCPOKSXRNY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.17802393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H26O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCOC1=CC(=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OCC=C(C)C)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCOC1=CC(=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OCC=C(C)C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.17802393 30 0 0 0 0 0 0 0 1 -1